(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid

C25H37N3O5S — CID 158935179

IUPAC(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
SMILESCC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)NC3CCCC3O)CN(C)[C@@H]1C2.CS(=O)(=O)O
InChIInChI=1S/C24H33N3O2.CH4O3S/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28;1-5(2,3)4/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29);1H3,(H,2,3,4)/t16-,18+,19?,21+,22?;/m0./s1
InChIKeyJJODGHVZLPMWKL-PNYIUOBCSA-N
MW491.65 g/mol
LogP2.72
Rot. Bonds3

About (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid

(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid (PubChem CID 158935179) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
PubChem CID158935179
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Name(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
SMILESCC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)NC3CCCC3O)CN(C)[C@@H]1C2.CS(=O)(=O)O
InChIInChI=1S/C24H33N3O2.CH4O3S/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28;1-5(2,3)4/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29);1H3,(H,2,3,4)/t16-,18+,19?,21+,22?;/m0./s1
InChIKeyJJODGHVZLPMWKL-PNYIUOBCSA-N
XLogP2.72
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid?
The IUPAC name of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid (CID 158935179) is (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid.
What is the SMILES notation for (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid?
The canonical SMILES for (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid is CC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)NC3CCCC3O)CN(C)[C@@H]1C2.CS(=O)(=O)O.
What is the InChIKey of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid?
The InChIKey is JJODGHVZLPMWKL-PNYIUOBCSA-N. The full InChI is InChI=1S/C24H33N3O2.CH4O3S/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28;1-5(2,3)4/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29);1H3,(H,2,3,4)/t16-,18+,19?,21+,22?;/m0./s1.
What are the key properties of (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid?
(6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid has a molecular weight of 491.65 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid is sourced from PubChem (CID 158935179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).